PubChemLite - 4-(2-oxo-3-bornylidenemethyl)phenyl trimethylammonium methylsulphate (C20H28NO)

Structural Information

Molecular Formula

SMILES

CC1(C\2CCC1(C(=O)/C2=C\C3=CC=C(C=C3)[N+](C)(C)C)C)C

InChI

InChI=1S/C20H28NO/c1-19(2)17-11-12-20(19,3)18(22)16(17)13-14-7-9-15(10-8-14)21(4,5)6/h7-10,13,17H,11-12H2,1-6H3/q+1/b16-13-

InChIKey

QGISLNJSJIGSLZ-SSZFMOIBSA-N

Compound name

trimethyl-[4-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	299.22438	170.8
[M+Na]+	321.20632	179.3
[M-H]-	297.20982	178.9
[M+NH4]+	316.25092	196.2
[M+K]+	337.18026	169.2
[M+H-H2O]+	281.21436	169.3
[M+HCOO]-	343.21530	190.9
[M+CH3COO]-	357.23095	204.1
[M+Na-2H]-	319.19177	176.1
[M]+	298.21655	171.0
[M]-	298.21765	171.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

299.22438

170.8

[M+Na]+

321.20632

179.3

[M-H]-

297.20982

178.9

[M+NH4]+

316.25092

196.2

[M+K]+

337.18026

169.2

[M+H-H2O]+

281.21436

169.3

[M+HCOO]-

343.21530

190.9

[M+CH3COO]-

357.23095

204.1

[M+Na-2H]-

319.19177

176.1

[M]+

298.21655

171.0

[M]-

298.21765

171.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-(2-oxo-3-bornylidenemethyl)phenyl trimethylammonium methylsulphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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